[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C30H39NO2 — CID 91209194

IUPAC[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)Oc1ccc(N(c2ccccc2)C2C=CC=CC2)cc1)C(C)(C)C
InChIInChI=1S/C30H39NO2/c1-28(2,3)22-30(7,29(4,5)6)27(32)33-26-20-18-25(19-21-26)31(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-16,18-21,24H,17,22H2,1-7H3
InChIKeyCJBXWNWBCLRIEY-UHFFFAOYSA-N
MW445.65 g/mol
LogP8.10
Rot. Bonds6

About [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 91209194) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID91209194
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)Oc1ccc(N(c2ccccc2)C2C=CC=CC2)cc1)C(C)(C)C
InChIInChI=1S/C30H39NO2/c1-28(2,3)22-30(7,29(4,5)6)27(32)33-26-20-18-25(19-21-26)31(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-16,18-21,24H,17,22H2,1-7H3
InChIKeyCJBXWNWBCLRIEY-UHFFFAOYSA-N
XLogP8.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexa-2,4-dien-1-yl-N-methylaniline
CID 15822281
5-N-cyclohexa-2,4-dien-1-yl-1-N,3-N,5-N-trimethyl-1-N,3-N-diphenylbenzene-1,3,5-tricarboxamide
CID 143180347
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155129067
N-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-2-pyridinyl]-6-phenylpyridin-2-amine
CID 90070851
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[1-(2-phenylphenyl)-9H-carbazol-3-yl]aniline
CID 145110255
4-[8-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-9-naphthalen-1-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 146269861
(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
CID 122448106
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123863839
N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline
CID 143129602
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870

Frequently Asked Questions

What is the IUPAC name of [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 91209194) is [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)Oc1ccc(N(c2ccccc2)C2C=CC=CC2)cc1)C(C)(C)C.
What is the InChIKey of [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is CJBXWNWBCLRIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-28(2,3)22-30(7,29(4,5)6)27(32)33-26-20-18-25(19-21-26)31(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-16,18-21,24H,17,22H2,1-7H3.
What are the key properties of [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 445.65 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 91209194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).